CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06904_p0_t0 (6228)

Formula C₁₃H₁₇NO₅S

MW 299.34

InChIKey KYVQFVHQVGHNFK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.38

logP 1.315

PSA 107

MR 78.6207

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.73393

PM7_Total_Energy_ev -3664.82924

PM7_Electronic_Energy_ev -24698.99074

PM7_Dipole_Debye 5.8002

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.226

PM7_LUMO_Energy_ev -0.507

PM7_COSMO_Area_square_ang 319.55

PM7_COSMO_Volue_cubic_ang 352.71

PM7_Electron_Affinity_ev 0.507

PM7_Ionization_Energy_ev 8.226

PM7_Energy_Gap_ev 7.719

PM7_Global_Hardness_ev 3.8595

PM7_Global_Softness_ev 0.25910091980826533

PM7_Chemical_Potential_ev -4.3665

PM7_Electronigativity_ev 4.3665

PM7_Back_Donation_Energy_ev -0.964875

PM7_Electrophilicity_ev 2.4700508161678973

OPENEYE_Name allyl (2~{S})-2-[(1~{S},2~{R})-2-acetoxy-1-formyl-propyl]-2,3-dihydrothiazole-4-carboxylate

SMILES C1=C(NC(S1)C(C=O)C(C)OC(=O)C)C(=O)OCC=C

Canonical_SMILES C[C@H]([C@H]([C@H]1NC(=CS1)C(=O)OCC=C)C=O)OC(=O)C

InChI 1/C13H17NO5S/c1-4-5-18-13(17)11-7-20-12(14-11)10(6-15)8(2)19-9(3)16/h4,6-8,10,12,14H,1,5H2,2-3H3

InChI_3D 1S/C13H17NO5S/c1-4-5-18-13(17)11-7-20-12(14-11)10(6-15)8(2)19-9(3)16/h4,6-8,10,12,14H,1,5H2,2-3H3/t8-,10-,12+/m1/s1

AuxInfo 1/0/N:3,10,9,4,11,5,1,13,7,12,2,8,6,14,15,17,16,18,19,20/rA:37cCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s2;;;s7;;s4;s5s8;s10s12;s2s8;d5;d6;d7;s6s11;s7s13;s1s8;s1;s3;s3;s4;s5;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s14;/rC:-.3065,.9519,0;;-2.3554,-3.2329,0;-2.761,-2.3189,0;2.6795,1.3165,0;-.5889,-.8082,0;1.4503,4.1838,0;1.3131,.9519,0;.5848,4.6847,0;2.8157,3.5485,0;-2.1721,-1.5106,0;1.814,1.8174,0;2.3148,2.6829,0;1.0014,0,0;2.6785,.3165,0;-.1833,-1.7223,0;2.3169,4.6829,0;-1.5832,-.7024,0;1.4493,3.1838,0;.5007,1.5426,0;-.7821,1.1062,0;-2.6499,-3.6371,0;-1.8582,-3.2859,0;-3.2581,-2.2659,0;3.1128,1.5661,0;1.7695,.7478,0;.8352,5.1174,0;.3344,4.2519,0;.152,4.9351,0;3.2485,3.298,0;2.383,3.7989,0;3.0662,3.9812,0;-1.768,-1.8051,0;-2.5762,-1.2162,0;1.3812,2.0679,0;2.7476,2.4325,0;1.2948,-.4048,0;

Duplicates DB06904_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06904_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06904_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06904_p0_t0.sdf

Formula	C₁₃H₁₇NO₅S
MW	299.34
InChIKey	KYVQFVHQVGHNFK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.38
logP	1.315
PSA	107
MR	78.6207
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.73393
PM7_Total_Energy_ev	-3664.82924
PM7_Electronic_Energy_ev	-24698.99074
PM7_Dipole_Debye	5.8002
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.226
PM7_LUMO_Energy_ev	-0.507
PM7_COSMO_Area_square_ang	319.55
PM7_COSMO_Volue_cubic_ang	352.71
PM7_Electron_Affinity_ev	0.507
PM7_Ionization_Energy_ev	8.226
PM7_Energy_Gap_ev	7.719
PM7_Global_Hardness_ev	3.8595
PM7_Global_Softness_ev	0.25910091980826533
PM7_Chemical_Potential_ev	-4.3665
PM7_Electronigativity_ev	4.3665
PM7_Back_Donation_Energy_ev	-0.964875
PM7_Electrophilicity_ev	2.4700508161678973
OPENEYE_Name	allyl (2~{S})-2-[(1~{S},2~{R})-2-acetoxy-1-formyl-propyl]-2,3-dihydrothiazole-4-carboxylate
SMILES	C1=C(NC(S1)C(C=O)C(C)OC(=O)C)C(=O)OCC=C
Canonical_SMILES	C[C@H]([C@H]([C@H]1NC(=CS1)C(=O)OCC=C)C=O)OC(=O)C
InChI	1/C13H17NO5S/c1-4-5-18-13(17)11-7-20-12(14-11)10(6-15)8(2)19-9(3)16/h4,6-8,10,12,14H,1,5H2,2-3H3
InChI_3D	1S/C13H17NO5S/c1-4-5-18-13(17)11-7-20-12(14-11)10(6-15)8(2)19-9(3)16/h4,6-8,10,12,14H,1,5H2,2-3H3/t8-,10-,12+/m1/s1
AuxInfo	1/0/N:3,10,9,4,11,5,1,13,7,12,2,8,6,14,15,17,16,18,19,20/rA:37cCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s2;;;s7;;s4;s5s8;s10s12;s2s8;d5;d6;d7;s6s11;s7s13;s1s8;s1;s3;s3;s4;s5;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s14;/rC:-.3065,.9519,0;;-2.3554,-3.2329,0;-2.761,-2.3189,0;2.6795,1.3165,0;-.5889,-.8082,0;1.4503,4.1838,0;1.3131,.9519,0;.5848,4.6847,0;2.8157,3.5485,0;-2.1721,-1.5106,0;1.814,1.8174,0;2.3148,2.6829,0;1.0014,0,0;2.6785,.3165,0;-.1833,-1.7223,0;2.3169,4.6829,0;-1.5832,-.7024,0;1.4493,3.1838,0;.5007,1.5426,0;-.7821,1.1062,0;-2.6499,-3.6371,0;-1.8582,-3.2859,0;-3.2581,-2.2659,0;3.1128,1.5661,0;1.7695,.7478,0;.8352,5.1174,0;.3344,4.2519,0;.152,4.9351,0;3.2485,3.298,0;2.383,3.7989,0;3.0662,3.9812,0;-1.768,-1.8051,0;-2.5762,-1.2162,0;1.3812,2.0679,0;2.7476,2.4325,0;1.2948,-.4048,0;
Duplicates	DB06904_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06904_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06904_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06904_p0_t0.sdf